aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide

C25H45AlN2O8 — CID 19855174

IUPACaluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide
SMILESCCCCCCCCCCCCNC(=O)CCC(=O)O.CN(C)c1cccc(C(=O)O)c1.[Al+3].[OH-].[OH-].[OH-]
InChIInChI=1S/C16H31NO3.C9H11NO2.Al.3H2O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20;1-10(2)8-5-3-4-7(6-8)9(11)12;;;;/h2-14H2,1H3,(H,17,18)(H,19,20);3-6H,1-2H3,(H,11,12);;3*1H2/q;;+3;;;/p-3
InChIKeyKBDQEMGRZVPOLE-UHFFFAOYSA-K
MW528.62 g/mol
LogP4.43
Rot. Bonds16

About aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide

aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide (PubChem CID 19855174) has the molecular formula C25H45AlN2O8 and a molecular weight of 528.62 g/mol. Its IUPAC name is aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide.

Molecular Properties

Compound Namealuminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide
PubChem CID19855174
Molecular FormulaC25H45AlN2O8
Molecular Weight528.62 g/mol
Exact Mass528.30
IUPAC Namealuminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide
SMILESCCCCCCCCCCCCNC(=O)CCC(=O)O.CN(C)c1cccc(C(=O)O)c1.[Al+3].[OH-].[OH-].[OH-]
InChIInChI=1S/C16H31NO3.C9H11NO2.Al.3H2O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20;1-10(2)8-5-3-4-7(6-8)9(11)12;;;;/h2-14H2,1H3,(H,17,18)(H,19,20);3-6H,1-2H3,(H,11,12);;3*1H2/q;;+3;;;/p-3
InChIKeyKBDQEMGRZVPOLE-UHFFFAOYSA-K
XLogP4.43
TPSA196.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
CID 9228871
4-[[3-(dimethylamino)benzoyl]amino]butanoic acid
CID 43089726
acetic acid;3-acetyl-2-hydroxybenzoic acid;4-(dodecylamino)-4-oxobutanoic acid
CID 70362372
3-(dihexylamino)benzoic acid
CID 139785875
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
N-(5-chloropentyl)-3-(dimethylamino)benzamide
CID 107321118
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
N'-[3-(dimethylamino)phenyl]-N-pentyloxamide
CID 108521710
2-(N,3-diacetylanilino)-N-pentylacetamide
CID 113175445
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
3-(dimethylamino)-N-[5-(4-ethylpiperazin-1-yl)pentyl]benzamide
CID 110444371

Frequently Asked Questions

What is the IUPAC name of aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide?
The IUPAC name of aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide (CID 19855174) is aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide.
What is the SMILES notation for aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide?
The canonical SMILES for aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide is CCCCCCCCCCCCNC(=O)CCC(=O)O.CN(C)c1cccc(C(=O)O)c1.[Al+3].[OH-].[OH-].[OH-].
What is the InChIKey of aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide?
The InChIKey is KBDQEMGRZVPOLE-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H31NO3.C9H11NO2.Al.3H2O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20;1-10(2)8-5-3-4-7(6-8)9(11)12;;;;/h2-14H2,1H3,(H,17,18)(H,19,20);3-6H,1-2H3,(H,11,12);;3*1H2/q;;+3;;;/p-3.
What are the key properties of aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide?
aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide has a molecular weight of 528.62 g/mol, XLogP of 4.43, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide is sourced from PubChem (CID 19855174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).